N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(1,2,4-triazol-1-yl)anilino]acetamide

C19H25N5O — CID 98871567

IUPACN-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(1,2,4-triazol-1-yl)anilino]acetamide
SMILESC[C@@H](NC(=O)CNc1ccc(-n2cncn2)cc1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C19H25N5O/c1-13(18-9-14-2-3-15(18)8-14)23-19(25)10-21-16-4-6-17(7-5-16)24-12-20-11-22-24/h4-7,11-15,18,21H,2-3,8-10H2,1H3,(H,23,25)/t13-,14+,15+,18-/m1/s1
InChIKeyCPTYJDGDECGUFM-LDDOYCOJSA-N
MW339.44 g/mol
LogP2.62
Rot. Bonds6

About N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(1,2,4-triazol-1-yl)anilino]acetamide

N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(1,2,4-triazol-1-yl)anilino]acetamide (PubChem CID 98871567) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(1,2,4-triazol-1-yl)anilino]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(1,2,4-triazol-1-yl)anilino]acetamide
PubChem CID98871567
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC NameN-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(1,2,4-triazol-1-yl)anilino]acetamide
SMILESC[C@@H](NC(=O)CNc1ccc(-n2cncn2)cc1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C19H25N5O/c1-13(18-9-14-2-3-15(18)8-14)23-19(25)10-21-16-4-6-17(7-5-16)24-12-20-11-22-24/h4-7,11-15,18,21H,2-3,8-10H2,1H3,(H,23,25)/t13-,14+,15+,18-/m1/s1
InChIKeyCPTYJDGDECGUFM-LDDOYCOJSA-N
XLogP2.62
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(1,2,4-triazol-1-yl)anilino]acetamide?
The IUPAC name of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(1,2,4-triazol-1-yl)anilino]acetamide (CID 98871567) is N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(1,2,4-triazol-1-yl)anilino]acetamide.
What is the SMILES notation for N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(1,2,4-triazol-1-yl)anilino]acetamide?
The canonical SMILES for N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(1,2,4-triazol-1-yl)anilino]acetamide is C[C@@H](NC(=O)CNc1ccc(-n2cncn2)cc1)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(1,2,4-triazol-1-yl)anilino]acetamide?
The InChIKey is CPTYJDGDECGUFM-LDDOYCOJSA-N. The full InChI is InChI=1S/C19H25N5O/c1-13(18-9-14-2-3-15(18)8-14)23-19(25)10-21-16-4-6-17(7-5-16)24-12-20-11-22-24/h4-7,11-15,18,21H,2-3,8-10H2,1H3,(H,23,25)/t13-,14+,15+,18-/m1/s1.
What are the key properties of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(1,2,4-triazol-1-yl)anilino]acetamide?
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(1,2,4-triazol-1-yl)anilino]acetamide has a molecular weight of 339.44 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(1,2,4-triazol-1-yl)anilino]acetamide is sourced from PubChem (CID 98871567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).